tert-butyl N-[(1S,3R)-3-[hydroxy-(4-hydroxypiperidin-1-yl)methyl]cyclohexyl]carbamate

C17H32N2O4 — CID 70868075

IUPACtert-butyl N-[(1S,3R)-3-[hydroxy-(4-hydroxypiperidin-1-yl)methyl]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCC[C@@H](C(O)N2CCC(O)CC2)C1
InChIInChI=1S/C17H32N2O4/c1-17(2,3)23-16(22)18-13-6-4-5-12(11-13)15(21)19-9-7-14(20)8-10-19/h12-15,20-21H,4-11H2,1-3H3,(H,18,22)/t12-,13+,15?/m1/s1
InChIKeyUKKNTLYXUSABLJ-NEJHNUGDSA-N
MW328.45 g/mol
LogP1.85
Rot. Bonds3

About tert-butyl N-[(1S,3R)-3-[hydroxy-(4-hydroxypiperidin-1-yl)methyl]cyclohexyl]carbamate

tert-butyl N-[(1S,3R)-3-[hydroxy-(4-hydroxypiperidin-1-yl)methyl]cyclohexyl]carbamate (PubChem CID 70868075) has the molecular formula C17H32N2O4 and a molecular weight of 328.45 g/mol. Its IUPAC name is tert-butyl N-[(1S,3R)-3-[hydroxy-(4-hydroxypiperidin-1-yl)methyl]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,3R)-3-[hydroxy-(4-hydroxypiperidin-1-yl)methyl]cyclohexyl]carbamate
PubChem CID70868075
Molecular FormulaC17H32N2O4
Molecular Weight328.45 g/mol
Exact Mass328.24
IUPAC Nametert-butyl N-[(1S,3R)-3-[hydroxy-(4-hydroxypiperidin-1-yl)methyl]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCC[C@@H](C(O)N2CCC(O)CC2)C1
InChIInChI=1S/C17H32N2O4/c1-17(2,3)23-16(22)18-13-6-4-5-12(11-13)15(21)19-9-7-14(20)8-10-19/h12-15,20-21H,4-11H2,1-3H3,(H,18,22)/t12-,13+,15?/m1/s1
InChIKeyUKKNTLYXUSABLJ-NEJHNUGDSA-N
XLogP1.85
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(1S,3R)-3-[hydroxy-(4-hydroxypiperidin-1-yl)methyl]cyclohexyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,3R)-3-[hydroxy-(4-hydroxypiperidin-1-yl)methyl]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,3R)-3-[hydroxy-(4-hydroxypiperidin-1-yl)methyl]cyclohexyl]carbamate (CID 70868075) is tert-butyl N-[(1S,3R)-3-[hydroxy-(4-hydroxypiperidin-1-yl)methyl]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,3R)-3-[hydroxy-(4-hydroxypiperidin-1-yl)methyl]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,3R)-3-[hydroxy-(4-hydroxypiperidin-1-yl)methyl]cyclohexyl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCC[C@@H](C(O)N2CCC(O)CC2)C1.
What is the InChIKey of tert-butyl N-[(1S,3R)-3-[hydroxy-(4-hydroxypiperidin-1-yl)methyl]cyclohexyl]carbamate?
The InChIKey is UKKNTLYXUSABLJ-NEJHNUGDSA-N. The full InChI is InChI=1S/C17H32N2O4/c1-17(2,3)23-16(22)18-13-6-4-5-12(11-13)15(21)19-9-7-14(20)8-10-19/h12-15,20-21H,4-11H2,1-3H3,(H,18,22)/t12-,13+,15?/m1/s1.
What are the key properties of tert-butyl N-[(1S,3R)-3-[hydroxy-(4-hydroxypiperidin-1-yl)methyl]cyclohexyl]carbamate?
tert-butyl N-[(1S,3R)-3-[hydroxy-(4-hydroxypiperidin-1-yl)methyl]cyclohexyl]carbamate has a molecular weight of 328.45 g/mol, XLogP of 1.85, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,3R)-3-[hydroxy-(4-hydroxypiperidin-1-yl)methyl]cyclohexyl]carbamate is sourced from PubChem (CID 70868075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).